3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole

C7H9F3N2S — CID 144946162

IUPAC3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole
SMILESCCc1cc(SC(F)(F)F)n(C)n1
InChIInChI=1S/C7H9F3N2S/c1-3-5-4-6(12(2)11-5)13-7(8,9)10/h4H,3H2,1-2H3
InChIKeyMCMCYECTWTXJPP-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.59
Rot. Bonds2

About 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole

3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole (PubChem CID 144946162) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole
PubChem CID144946162
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole
SMILESCCc1cc(SC(F)(F)F)n(C)n1
InChIInChI=1S/C7H9F3N2S/c1-3-5-4-6(12(2)11-5)13-7(8,9)10/h4H,3H2,1-2H3
InChIKeyMCMCYECTWTXJPP-UHFFFAOYSA-N
XLogP2.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole?
The IUPAC name of 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole (CID 144946162) is 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole.
What is the SMILES notation for 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole?
The canonical SMILES for 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole is CCc1cc(SC(F)(F)F)n(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole?
The InChIKey is MCMCYECTWTXJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-3-5-4-6(12(2)11-5)13-7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole?
3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole has a molecular weight of 210.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-5-(trifluoromethylsulfanyl)pyrazole is sourced from PubChem (CID 144946162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).